1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea

C19H21N5O3 — CID 74251545

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea
SMILESCC(c1ccc2c(c1)OCCO2)N(C)C(=O)Nc1ccc2c(c1)nnn2C
InChIInChI=1S/C19H21N5O3/c1-12(13-4-7-17-18(10-13)27-9-8-26-17)23(2)19(25)20-14-5-6-16-15(11-14)21-22-24(16)3/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)
InChIKeyMDXGNNQMXGFWEA-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.96
Rot. Bonds3

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 74251545) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID74251545
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea
SMILESCC(c1ccc2c(c1)OCCO2)N(C)C(=O)Nc1ccc2c(c1)nnn2C
InChIInChI=1S/C19H21N5O3/c1-12(13-4-7-17-18(10-13)27-9-8-26-17)23(2)19(25)20-14-5-6-16-15(11-14)21-22-24(16)3/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)
InChIKeyMDXGNNQMXGFWEA-UHFFFAOYSA-N
XLogP2.96
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
CID 72938861
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea
CID 118762546
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96574637
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111501
2-(benzotriazol-1-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17403666
3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
CID 95728194
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea
CID 125173171
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134015996
1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea
CID 126147580
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 41194112
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 41194109

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea (CID 74251545) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea is CC(c1ccc2c(c1)OCCO2)N(C)C(=O)Nc1ccc2c(c1)nnn2C.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is MDXGNNQMXGFWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12(13-4-7-17-18(10-13)27-9-8-26-17)23(2)19(25)20-14-5-6-16-15(11-14)21-22-24(16)3/h4-7,10-12H,8-9H2,1-3H3,(H,20,25).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 367.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 74251545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).